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PrV2O2

Alexandria ALEX

Alex-ID: agm005222876 · 空间群: I4_1/amd (#141)

基础信息

化学式
PrV2O2
Alex-ID
agm005222876
元素数
3
位点数
20
空间群
I4_1/amd (#141)
晶系
tetragonal
体积
379.56
ų
晶胞参数 a
7.9119
Å
晶胞参数 b
7.9119
Å
晶胞参数 c
7.9119
Å
α 角
111.74
°
β 角
111.74
°
γ 角
105.03
°

组成

元素组成(原子分数)
组成信息
化学式
PrV2O2
Pr
4.00 · 20.0%
V
8.00 · 40.0%
O
8.00 · 40.0%

能量与稳定性

凸包上方能量
1.4267
eV/atom
形成能
-0.8822
eV/atom
校正后总能量
-149.3933
eV
原始总能量
-130.3189
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
8.5895
总磁矩
24.3833
μB

其他信息

原型 ID

AB2C2_1174_spg141

分解产物

PrVO3 Pr2O3 V

计算时间

2023-05-08 08:24:22.736943

引用参考

Alexandria 官方页面
https://alexandria.icams.rub.de/
参考引用

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005222876).

文献引用

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

晶体结构 3D 渲染

加载 3D 结构...

样式: Ball & Stick
原始 CIF 数据
# CIF generated by HEAS from Alexandria entry agm005222876
data_agm005222876
_cell_length_a     7.91192
_cell_length_b     7.91192
_cell_length_c     7.91192
_cell_angle_alpha  111.73808
_cell_angle_beta   111.73808
_cell_angle_gamma  105.02686
_cell_volume       379.55926
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Pr1 Pr 0.87500 0.12500 0.25000 1.00000
  Pr2 Pr 0.87500 0.62500 0.75000 1.00000
  Pr3 Pr 0.37500 0.12500 0.25000 1.00000
  Pr4 Pr 0.87500 0.12500 0.75000 1.00000
  V1 V 0.50328 0.18960 0.68633 1.00000
  V2 V 0.50328 0.81695 0.31367 1.00000
  V3 V 0.56695 0.75328 0.81367 1.00000
  V4 V 0.24672 0.43305 0.18633 1.00000
  V5 V 0.24672 0.06040 0.81367 1.00000
  V6 V 0.93960 0.75328 0.18633 1.00000
  V7 V 0.18305 0.49672 0.68633 1.00000
  V8 V 0.81040 0.49672 0.31367 1.00000
  O1 O 0.65259 0.49916 0.84657 1.00000
  O2 O 0.65259 0.80603 0.15343 1.00000
  O3 O 0.55603 0.90259 0.65343 1.00000
  O4 O 0.09741 0.44397 0.34657 1.00000
  O5 O 0.09741 0.75084 0.65343 1.00000
  O6 O 0.24916 0.90259 0.34657 1.00000
  O7 O 0.19397 0.34741 0.84657 1.00000
  O8 O 0.50084 0.34741 0.15343 1.00000
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